3-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea

• ChemBase编号: 706859
• 分子式: C19H21N7OS
• 平均质量: 395.48134
• 单一同位素质量: 395.15282933
• SMILES: n1c(NC(=O)NCC2CN(c3ncccn3)CCC2)snc1c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)c1ccccc1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H21N7OS/c27-18(24-19-23-16(25-28-19)15-7-2-1-3-8-15)22-12-14-6-4-11-26(13-14)17-20-9-5-10-21-17/h1-3,5,7-10,14H,4,6,11-13H2,(H2,22,23,24,25,27)
• InChIKey: LTXNIZCVEQOMIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 3-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
• 别名: N-(3-phenyl-1,2,4-thiadiazol-5-yl)-N'-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.263681
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6741045
• LogD (pH = 7.4): 3.6757317
• Log P: 3.676333
• 摩尔折射率: 121.6796 cm^3
• 极化性: 40.992767 Å^3
• 极化表面积: 95.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.66
• 极化表面积: 95.93 Å^2
• 可自由旋转的化学键: 5